(2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one

C19H19N3O4S — CID 7104654

IUPAC(2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4S/c1-14(26-17-5-3-2-4-6-17)18(23)21-12-11-20-19(21)27-13-15-7-9-16(10-8-15)22(24)25/h2-10,14H,11-13H2,1H3/t14-/m0/s1
InChIKeyUVVGGRDIGQYVHR-AWEZNQCLSA-N
MW385.45 g/mol
LogP3.49
Rot. Bonds6

About (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one

(2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one (PubChem CID 7104654) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one
PubChem CID7104654
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4S/c1-14(26-17-5-3-2-4-6-17)18(23)21-12-11-20-19(21)27-13-15-7-9-16(10-8-15)22(24)25/h2-10,14H,11-13H2,1H3/t14-/m0/s1
InChIKeyUVVGGRDIGQYVHR-AWEZNQCLSA-N
XLogP3.49
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4319518
(3,4-diethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4061669
2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4142310
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4181103
2-(3-fluorophenoxy)-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
CID 71977634
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4568924
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one
CID 135592274
N-methyl-2-(4-nitrophenoxy)-N-phenylpropanamide
CID 4814884

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one (CID 7104654) is (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one is C[C@H](Oc1ccccc1)C(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one?
The InChIKey is UVVGGRDIGQYVHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-14(26-17-5-3-2-4-6-17)18(23)21-12-11-20-19(21)27-13-15-7-9-16(10-8-15)22(24)25/h2-10,14H,11-13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one?
(2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one has a molecular weight of 385.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 7104654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).